2-[4-[2-(2-methylprop-2-enoyloxy)acetyl]oxycyclohexyl]oxyethyl 2,2,3,3,4,4,5,5,6,6-decafluorocyclohexane-1-carboxylate

C21H22F10O7 — CID 121325803

IUPAC2-[4-[2-(2-methylprop-2-enoyloxy)acetyl]oxycyclohexyl]oxyethyl 2,2,3,3,4,4,5,5,6,6-decafluorocyclohexane-1-carboxylate
SMILESC=C(C)C(=O)OCC(=O)OC1CCC(OCCOC(=O)C2C(F)(F)C(F)(F)C(F)(F)C(F)(F)C2(F)F)CC1
InChIInChI=1S/C21H22F10O7/c1-10(2)15(33)37-9-13(32)38-12-5-3-11(4-6-12)35-7-8-36-16(34)14-17(22,23)19(26,27)21(30,31)20(28,29)18(14,24)25/h11-12,14H,1,3-9H2,2H3
InChIKeyINSRSKGANAZSRE-UHFFFAOYSA-N
MW576.38 g/mol
LogP4.33
Rot. Bonds9

About 2-[4-[2-(2-methylprop-2-enoyloxy)acetyl]oxycyclohexyl]oxyethyl 2,2,3,3,4,4,5,5,6,6-decafluorocyclohexane-1-carboxylate

2-[4-[2-(2-methylprop-2-enoyloxy)acetyl]oxycyclohexyl]oxyethyl 2,2,3,3,4,4,5,5,6,6-decafluorocyclohexane-1-carboxylate (PubChem CID 121325803) has the molecular formula C21H22F10O7 and a molecular weight of 576.38 g/mol. Its IUPAC name is 2-[4-[2-(2-methylprop-2-enoyloxy)acetyl]oxycyclohexyl]oxyethyl 2,2,3,3,4,4,5,5,6,6-decafluorocyclohexane-1-carboxylate.

Molecular Properties

Compound Name2-[4-[2-(2-methylprop-2-enoyloxy)acetyl]oxycyclohexyl]oxyethyl 2,2,3,3,4,4,5,5,6,6-decafluorocyclohexane-1-carboxylate
PubChem CID121325803
Molecular FormulaC21H22F10O7
Molecular Weight576.38 g/mol
Exact Mass576.12
IUPAC Name2-[4-[2-(2-methylprop-2-enoyloxy)acetyl]oxycyclohexyl]oxyethyl 2,2,3,3,4,4,5,5,6,6-decafluorocyclohexane-1-carboxylate
SMILESC=C(C)C(=O)OCC(=O)OC1CCC(OCCOC(=O)C2C(F)(F)C(F)(F)C(F)(F)C(F)(F)C2(F)F)CC1
InChIInChI=1S/C21H22F10O7/c1-10(2)15(33)37-9-13(32)38-12-5-3-11(4-6-12)35-7-8-36-16(34)14-17(22,23)19(26,27)21(30,31)20(28,29)18(14,24)25/h11-12,14H,1,3-9H2,2H3
InChIKeyINSRSKGANAZSRE-UHFFFAOYSA-N
XLogP4.33
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.38
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(2-methylprop-2-enoyloxy)acetyl]oxycyclohexyl]oxyethyl 2,2,3,3,4,4,5,5,6,6-decafluorocyclohexane-1-carboxylate?
The IUPAC name of 2-[4-[2-(2-methylprop-2-enoyloxy)acetyl]oxycyclohexyl]oxyethyl 2,2,3,3,4,4,5,5,6,6-decafluorocyclohexane-1-carboxylate (CID 121325803) is 2-[4-[2-(2-methylprop-2-enoyloxy)acetyl]oxycyclohexyl]oxyethyl 2,2,3,3,4,4,5,5,6,6-decafluorocyclohexane-1-carboxylate.
What is the SMILES notation for 2-[4-[2-(2-methylprop-2-enoyloxy)acetyl]oxycyclohexyl]oxyethyl 2,2,3,3,4,4,5,5,6,6-decafluorocyclohexane-1-carboxylate?
The canonical SMILES for 2-[4-[2-(2-methylprop-2-enoyloxy)acetyl]oxycyclohexyl]oxyethyl 2,2,3,3,4,4,5,5,6,6-decafluorocyclohexane-1-carboxylate is C=C(C)C(=O)OCC(=O)OC1CCC(OCCOC(=O)C2C(F)(F)C(F)(F)C(F)(F)C(F)(F)C2(F)F)CC1.
What is the InChIKey of 2-[4-[2-(2-methylprop-2-enoyloxy)acetyl]oxycyclohexyl]oxyethyl 2,2,3,3,4,4,5,5,6,6-decafluorocyclohexane-1-carboxylate?
The InChIKey is INSRSKGANAZSRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F10O7/c1-10(2)15(33)37-9-13(32)38-12-5-3-11(4-6-12)35-7-8-36-16(34)14-17(22,23)19(26,27)21(30,31)20(28,29)18(14,24)25/h11-12,14H,1,3-9H2,2H3.
What are the key properties of 2-[4-[2-(2-methylprop-2-enoyloxy)acetyl]oxycyclohexyl]oxyethyl 2,2,3,3,4,4,5,5,6,6-decafluorocyclohexane-1-carboxylate?
2-[4-[2-(2-methylprop-2-enoyloxy)acetyl]oxycyclohexyl]oxyethyl 2,2,3,3,4,4,5,5,6,6-decafluorocyclohexane-1-carboxylate has a molecular weight of 576.38 g/mol, XLogP of 4.33, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(2-methylprop-2-enoyloxy)acetyl]oxycyclohexyl]oxyethyl 2,2,3,3,4,4,5,5,6,6-decafluorocyclohexane-1-carboxylate is sourced from PubChem (CID 121325803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).